4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid

C19H40O12S4 — CID 174772675

IUPAC4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid
SMILESCCC(CCCS(=O)(=O)OCOS(=O)(=O)CCCC(CC)C(CC)S(=O)(=O)O)C(CC)S(=O)(=O)O
InChIInChI=1S/C19H40O12S4/c1-5-16(18(7-3)34(24,25)26)11-9-13-32(20,21)30-15-31-33(22,23)14-10-12-17(6-2)19(8-4)35(27,28)29/h16-19H,5-15H2,1-4H3,(H,24,25,26)(H,27,28,29)
InChIKeyAKRKSEZNDZDKBN-UHFFFAOYSA-N
MW588.79 g/mol
LogP2.58
Rot. Bonds20

About 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid

4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid (PubChem CID 174772675) has the molecular formula C19H40O12S4 and a molecular weight of 588.79 g/mol. Its IUPAC name is 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid.

Molecular Properties

Compound Name4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid
PubChem CID174772675
Molecular FormulaC19H40O12S4
Molecular Weight588.79 g/mol
Exact Mass588.14
IUPAC Name4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid
SMILESCCC(CCCS(=O)(=O)OCOS(=O)(=O)CCCC(CC)C(CC)S(=O)(=O)O)C(CC)S(=O)(=O)O
InChIInChI=1S/C19H40O12S4/c1-5-16(18(7-3)34(24,25)26)11-9-13-32(20,21)30-15-31-33(22,23)14-10-12-17(6-2)19(8-4)35(27,28)29/h16-19H,5-15H2,1-4H3,(H,24,25,26)(H,27,28,29)
InChIKeyAKRKSEZNDZDKBN-UHFFFAOYSA-N
XLogP2.58
TPSA195.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
4-(1-sulfoethyl)heptane-1,5-disulfonic acid
CID 90691659
dodecane-3,4-disulfonic acid
CID 90992683
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
1,1,2-trihydroxypentane-3-sulfonic acid
CID 174997818
2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid
CID 87151518
4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
CID 134583948
1-(dimethylamino)-4-hexylundecane-3-sulfonic acid
CID 87425280
calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174816191
sodium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174952019
hydroxymethyl heptane-1-sulfonate
CID 174685391

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid?
The IUPAC name of 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid (CID 174772675) is 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid.
What is the SMILES notation for 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid?
The canonical SMILES for 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid is CCC(CCCS(=O)(=O)OCOS(=O)(=O)CCCC(CC)C(CC)S(=O)(=O)O)C(CC)S(=O)(=O)O.
What is the InChIKey of 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid?
The InChIKey is AKRKSEZNDZDKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O12S4/c1-5-16(18(7-3)34(24,25)26)11-9-13-32(20,21)30-15-31-33(22,23)14-10-12-17(6-2)19(8-4)35(27,28)29/h16-19H,5-15H2,1-4H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid?
4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid has a molecular weight of 588.79 g/mol, XLogP of 2.58, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[(4-ethyl-5-sulfoheptyl)sulfonyloxymethoxysulfonyl]heptane-3-sulfonic acid is sourced from PubChem (CID 174772675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).